GENERAL INFO

Title: 000273477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9N5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -811.495732804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2785 -0.5214 0.7938 2.4685

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8976 -114.8811 -117.9297 -6.7690 18.4382 2.8429

JOB |

Energies

Energy Value Units
SCF Done: -811.495774415 Eh
Zero-point correction 0.200379 Eh
Thermal correction to Energy 0.216116 Eh
Thermal correction to Enthalpy 0.217060 Eh
Thermal correction to Gibbs Free Energy 0.156020 Eh
Sum of electronic and zero-point Energies -811.295395 Eh
Sum of electronic and thermal Energies -811.279659 Eh
Sum of electronic and thermal Enthalpies -811.278715 Eh
Sum of electronic and thermal Free Energies -811.339755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2481 -1.0191 -0.0183 2.4684

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3249 -120.8911 -113.3509 -18.1095 -0.0239 -0.0030

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